6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one

C20H13F3N6O2 — CID 137472446

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one
SMILESCn1cc(-c2cncc(F)c2)c(N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)n1
InChIInChI=1S/C20H13F3N6O2/c1-28-9-15(12-4-13(21)7-24-6-12)17(27-28)29-8-11-3-2-10(5-14(11)20(29)30)18-25-26-19(31-18)16(22)23/h2-7,9,16H,8H2,1H3
InChIKeyIJFVIWXHQSSUCL-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.77
Rot. Bonds4

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one (PubChem CID 137472446) has the molecular formula C20H13F3N6O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one
PubChem CID137472446
Molecular FormulaC20H13F3N6O2
Molecular Weight426.36 g/mol
Exact Mass426.11
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one
SMILESCn1cc(-c2cncc(F)c2)c(N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)n1
InChIInChI=1S/C20H13F3N6O2/c1-28-9-15(12-4-13(21)7-24-6-12)17(27-28)29-8-11-3-2-10(5-14(11)20(29)30)18-25-26-19(31-18)16(22)23/h2-7,9,16H,8H2,1H3
InChIKeyIJFVIWXHQSSUCL-UHFFFAOYSA-N
XLogP3.77
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one?
The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one (CID 137472446) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one is Cn1cc(-c2cncc(F)c2)c(N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)n1.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one?
The InChIKey is IJFVIWXHQSSUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O2/c1-28-9-15(12-4-13(21)7-24-6-12)17(27-28)29-8-11-3-2-10(5-14(11)20(29)30)18-25-26-19(31-18)16(22)23/h2-7,9,16H,8H2,1H3.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one has a molecular weight of 426.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 137472446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).